Structure of molecule 23831

Molecule card · MolClass #23831

ZINC03845981

ZINC03845981: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
ZINC03845981Metabolite Likeness · compound_name
MolClass ID
23831
InChIKey
DAGFXDCORKCKGU-BFLSOPEQSA-N
Canonical SMILES
CN(N=O)C1C2CCC(C)(C1N(C)N=O)C2(C)(C)
Standard InChI
InChI=1S/C12H22N4O2/c1-11(2)8-6-7-12(11,3)10(16(5)14-18)9(8)15(4)13-17/h8-10H,6-7H2,1-5H3/t8-,9-,10-,12+/m1/s1
Stored Murcko scaffold
C1CC2CCC1C2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
65.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
254.329 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.941
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Metabolite Likeness

    Dataset #15 · ZINC03845981